propyl 3,4-dimethoxy-5-sulfamoylbenzoate

C12H17NO6S — CID 65382015

IUPACpropyl 3,4-dimethoxy-5-sulfamoylbenzoate
SMILESCCCOC(=O)c1cc(OC)c(OC)c(S(N)(=O)=O)c1
InChIInChI=1S/C12H17NO6S/c1-4-5-19-12(14)8-6-9(17-2)11(18-3)10(7-8)20(13,15)16/h6-7H,4-5H2,1-3H3,(H2,13,15,16)
InChIKeyNWDSOIDLFHWKOS-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.92
Rot. Bonds6

About propyl 3,4-dimethoxy-5-sulfamoylbenzoate

propyl 3,4-dimethoxy-5-sulfamoylbenzoate (PubChem CID 65382015) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is propyl 3,4-dimethoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Namepropyl 3,4-dimethoxy-5-sulfamoylbenzoate
PubChem CID65382015
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Namepropyl 3,4-dimethoxy-5-sulfamoylbenzoate
SMILESCCCOC(=O)c1cc(OC)c(OC)c(S(N)(=O)=O)c1
InChIInChI=1S/C12H17NO6S/c1-4-5-19-12(14)8-6-9(17-2)11(18-3)10(7-8)20(13,15)16/h6-7H,4-5H2,1-3H3,(H2,13,15,16)
InChIKeyNWDSOIDLFHWKOS-UHFFFAOYSA-N
XLogP0.92
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

butyl 3-chlorosulfonyl-4,5-dimethoxybenzoate
CID 65398645
ethyl 3-chlorosulfonyl-4,5-dimethoxybenzoate
CID 43436808
butyl 4-methoxy-3-sulfamoylbenzoate
CID 60724472
2-ethoxyethyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate
CID 65381654
octyl 3,4,5-trimethoxybenzoate
CID 54343365
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
propyl 4-bromo-3-sulfamoylbenzoate
CID 60768976
propyl 4-bromo-3-chloro-5-sulfamoylbenzoate
CID 81295205
2-(diethylamino)ethyl 3,4,5-trimethoxybenzoate
CID 20292
butyl 2,6-dimethoxy-3-sulfamoylbenzoate
CID 65379600
dipropyl 5-methoxybenzene-1,3-dicarboxylate
CID 20702798
diethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium chloride
CID 20291

Frequently Asked Questions

What is the IUPAC name of propyl 3,4-dimethoxy-5-sulfamoylbenzoate?
The IUPAC name of propyl 3,4-dimethoxy-5-sulfamoylbenzoate (CID 65382015) is propyl 3,4-dimethoxy-5-sulfamoylbenzoate.
What is the SMILES notation for propyl 3,4-dimethoxy-5-sulfamoylbenzoate?
The canonical SMILES for propyl 3,4-dimethoxy-5-sulfamoylbenzoate is CCCOC(=O)c1cc(OC)c(OC)c(S(N)(=O)=O)c1.
What is the InChIKey of propyl 3,4-dimethoxy-5-sulfamoylbenzoate?
The InChIKey is NWDSOIDLFHWKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-4-5-19-12(14)8-6-9(17-2)11(18-3)10(7-8)20(13,15)16/h6-7H,4-5H2,1-3H3,(H2,13,15,16).
What are the key properties of propyl 3,4-dimethoxy-5-sulfamoylbenzoate?
propyl 3,4-dimethoxy-5-sulfamoylbenzoate has a molecular weight of 303.34 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3,4-dimethoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 65382015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).